3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylurea

• ChemBase编号: 634168
• 分子式: C15H16F2N4O3
• 平均质量: 338.3093464
• 单一同位素质量: 338.11904683
• SMILES: C1(Oc2c(O1)cccc2NC(=O)N(Cc1cn(nc1)CC)C)(F)F
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1cccc2c1OC(O2)(F)F)C
• InChI: InChI=1S/C15H16F2N4O3/c1-3-21-9-10(7-18-21)8-20(2)14(22)19-11-5-4-6-12-13(11)24-15(16,17)23-12/h4-7,9H,3,8H2,1-2H3,(H,19,22)
• InChIKey: JLAKFQCGYGZWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[(1-ethylpyrazol-4-yl)methyl]-1-methylurea
• 别名: N'-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.511163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8498063
• LogD (pH = 7.4): 2.849849
• Log P: 2.849882
• 摩尔折射率: 91.4925 cm^3
• 极化性: 30.29607 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4